Ethyl 4-(cyclopropylamino)butanoate

Introduction

CAS No. :	813429-65-1	MDL No. :	MFCD22493469
Formula :	C9H17NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UCNZSFZXVOKJFC-UHFFFAOYSA-N
M.W :	171.24	Pubchem ID :	23112515
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.35
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	10.3 mg/ml ; 0.0601 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	3.9 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	1.03 mg/ml ; 0.006 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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